1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine

C20H17Cl2N3O2 — CID 46985761

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
SMILESClc1cncc(Cl)c1CN(Cc1cccnc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17Cl2N3O2/c21-17-8-24-9-18(22)16(17)12-25(11-15-2-1-5-23-7-15)10-14-3-4-19-20(6-14)27-13-26-19/h1-9H,10-13H2
InChIKeyLMNYKEMSOMHWPD-UHFFFAOYSA-N
MW402.28 g/mol
LogP4.71
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine

1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 46985761) has the molecular formula C20H17Cl2N3O2 and a molecular weight of 402.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
PubChem CID46985761
Molecular FormulaC20H17Cl2N3O2
Molecular Weight402.28 g/mol
Exact Mass401.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
SMILESClc1cncc(Cl)c1CN(Cc1cccnc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17Cl2N3O2/c21-17-8-24-9-18(22)16(17)12-25(11-15-2-1-5-23-7-15)10-14-3-4-19-20(6-14)27-13-26-19/h1-9H,10-13H2
InChIKeyLMNYKEMSOMHWPD-UHFFFAOYSA-N
XLogP4.71
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine
CID 23766878
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
1-(1,3-benzodioxol-5-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 46966464
1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid
CID 102336345
2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium
CID 6997529
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
CID 44665511
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17369601
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
(1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 164641594
bis(N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-methylcyclohexan-1-amine);bis(N-benzyl-4-tert-butyl-N-methylcyclohexan-1-amine);bis(4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine);4-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)cyclohexan-1-amine;ethane
CID 159824806
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902
2-(1,3-benzodioxol-5-yl)-N-[(2R)-1-pyridin-3-ylpropan-2-yl]acetamide
CID 99926874

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine (CID 46985761) is 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine is Clc1cncc(Cl)c1CN(Cc1cccnc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is LMNYKEMSOMHWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2/c21-17-8-24-9-18(22)16(17)12-25(11-15-2-1-5-23-7-15)10-14-3-4-19-20(6-14)27-13-26-19/h1-9H,10-13H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 402.28 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 46985761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).